| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)n2c(nnc2SCc3cccc(c3)C(=O)[O-])c4c[nH]c5c4cccc5 |
| Molar mass | 439.12287 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.05072 |
| Number of basis functions | 522 |
| Zero Point Vibrational Energy | 0.419209 |
| InChI | InChI=1/C25H19N4O2S/c1-16-6-4-9-19(12-16)29-23(21-14-26-22-11-3-2-10-20(21)22)27-28-25(29)32-15-17-7-5-8-18(13-17)24(30)31/h2-14,26H,15H2,1H3 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1722.423859 |
| Input SMILES | Cc1cccc(c1)n1c(nnc1c1c[nH]c2c1cccc2)SCc1cccc(c1)C(=O)[O-] |
| Number of orbitals | 522 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C25H19N4O2S/c1-16-6-4-9-19(12-16)29-23(21-14-26-22-11-3-2-10-20(21)22)27-28-25(29)32-15-17-7-5-8-18(13-17)24(30)31/h2-14,26H,15H2,1H3 |
| Total Energy | -1722.398278 |
| Entropy | 3.001979D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1722.397334 |
| Standard InChI Key | InChIKey=XFTNGCIQIFXECQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([CH]1)N2[C]([N][N][C]2C3=CN[C]4[CH][CH][CH][CH][C]34)SC[C]5[CH][CH][CH][C]([CH]5)[C](=O)=O |
| SMILES | C[C]1[CH][CH][CH][C]([CH]1)[N@]1[C]([N][N][C]1[C]1=CN[C]2[C]1[CH][CH][CH][CH]2)SC[C]1[CH][CH][CH][C]([CH]1)[C](=O)=O |
| Gibbs energy | -1722.486838 |
| Thermal correction to Energy | 0.444789 |
| Thermal correction to Enthalpy | 0.445733 |
| Thermal correction to Gibbs energy | 0.356229 |
